[4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate

C20H19ClO4 — CID 90023548

IUPAC[4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate
SMILESCCOC(=O)Cc1c(OC(=O)c2cccc(Cl)c2)ccc2c1CCC2
InChIInChI=1S/C20H19ClO4/c1-2-24-19(22)12-17-16-8-4-5-13(16)9-10-18(17)25-20(23)14-6-3-7-15(21)11-14/h3,6-7,9-11H,2,4-5,8,12H2,1H3
InChIKeyOSPLOWLHJFXDOH-UHFFFAOYSA-N
MW358.82 g/mol
LogP4.15
Rot. Bonds5

About [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate

[4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate (PubChem CID 90023548) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate
PubChem CID90023548
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Name[4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate
SMILESCCOC(=O)Cc1c(OC(=O)c2cccc(Cl)c2)ccc2c1CCC2
InChIInChI=1S/C20H19ClO4/c1-2-24-19(22)12-17-16-8-4-5-13(16)9-10-18(17)25-20(23)14-6-3-7-15(21)11-14/h3,6-7,9-11H,2,4-5,8,12H2,1H3
InChIKeyOSPLOWLHJFXDOH-UHFFFAOYSA-N
XLogP4.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate?
The IUPAC name of [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate (CID 90023548) is [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate.
What is the SMILES notation for [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate?
The canonical SMILES for [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate is CCOC(=O)Cc1c(OC(=O)c2cccc(Cl)c2)ccc2c1CCC2.
What is the InChIKey of [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate?
The InChIKey is OSPLOWLHJFXDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-2-24-19(22)12-17-16-8-4-5-13(16)9-10-18(17)25-20(23)14-6-3-7-15(21)11-14/h3,6-7,9-11H,2,4-5,8,12H2,1H3.
What are the key properties of [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate?
[4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate has a molecular weight of 358.82 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate is sourced from PubChem (CID 90023548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).